4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane

C17H31BO2 — CID 15257358

IUPAC4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane
SMILESCCCCCCCCC#CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-6-7-8-9-10-11-12-13-14-15-18-19-16(2,3)17(4,5)20-18/h6-12,15H2,1-5H3
InChIKeyDXHRWPGWYFODRZ-UHFFFAOYSA-N
MW278.24 g/mol
LogP4.83
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane (PubChem CID 15257358) has the molecular formula C17H31BO2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane
PubChem CID15257358
Molecular FormulaC17H31BO2
Molecular Weight278.24 g/mol
Exact Mass278.24
IUPAC Name4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane
SMILESCCCCCCCCC#CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-6-7-8-9-10-11-12-13-14-15-18-19-16(2,3)17(4,5)20-18/h6-12,15H2,1-5H3
InChIKeyDXHRWPGWYFODRZ-UHFFFAOYSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

henicos-8-yne
CID 22224321
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
icosa-5,8,11-triyne
CID 139696043
dodec-1-yn-1-ol
CID 23002297
trimethyl(non-2-ynyl)silane
CID 12616863
2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;propane
CID 143883669
15-iodopentadec-7-yne
CID 10496912
heptadeca-4,7,10-triyne
CID 171715223

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane (CID 15257358) is 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane is CCCCCCCCC#CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane?
The InChIKey is DXHRWPGWYFODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BO2/c1-6-7-8-9-10-11-12-13-14-15-18-19-16(2,3)17(4,5)20-18/h6-12,15H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane has a molecular weight of 278.24 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-undec-2-ynyl-1,3,2-dioxaborolane is sourced from PubChem (CID 15257358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).